[lammps-users] rigid body in LJ solution

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1

Dear lammps users

I want to simulate the movement of rigid large (shake not applicable) molecules in a solution of LJ spheres. For rigid body moment fix/rigid can be used but this will not work for the LJ spheres. Is there any possibility to time integrate rigid bodies in atomic mixtures?

Thank you.

regards

Sabine

2

Dear lammps users

dear sabine,

I want to simulate the movement of rigid large (shake not applicable)
molecules in a solution of LJ spheres. For rigid body moment fix/rigid can
be used but this will not work for the LJ spheres. Is there any possibility
to time integrate rigid bodies in atomic mixtures?

just define two groups, one for the rigid bodies, and one
for the LJ particles and use fix rigid on the first group and
fix nve on the second (or the corresponding thermostated
versions, if needed). e voila!

axel.